(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol

C19H27N5O2 — CID 171159020

IUPAC(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2cccnc2)n1
InChIInChI=1S/C19H27N5O2/c1-26-12-18-22-19(24(23-18)15-6-3-9-20-11-15)13-7-8-17(25)16(10-13)21-14-4-2-5-14/h3,6,9,11,13-14,16-17,21,25H,2,4-5,7-8,10,12H2,1H3/t13-,16+,17+/m0/s1
InChIKeyBIFQLMMHXKXECW-IAOVAPTHSA-N
MW357.46 g/mol
LogP1.95
Rot. Bonds6

About (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol

(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 171159020) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID171159020
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2cccnc2)n1
InChIInChI=1S/C19H27N5O2/c1-26-12-18-22-19(24(23-18)15-6-3-9-20-11-15)13-7-8-17(25)16(10-13)21-14-4-2-5-14/h3,6,9,11,13-14,16-17,21,25H,2,4-5,7-8,10,12H2,1H3/t13-,16+,17+/m0/s1
InChIKeyBIFQLMMHXKXECW-IAOVAPTHSA-N
XLogP1.95
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol with MolForge

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Related Compounds

N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]pyrazine-2-carboxamide
CID 171158986
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171158983
(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159233
(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159220
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 171159218
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
CID 171158969
(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155916317
acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 171159020) is (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol is COCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2cccnc2)n1.
What is the InChIKey of (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is BIFQLMMHXKXECW-IAOVAPTHSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-26-12-18-22-19(24(23-18)15-6-3-9-20-11-15)13-7-8-17(25)16(10-13)21-14-4-2-5-14/h3,6,9,11,13-14,16-17,21,25H,2,4-5,7-8,10,12H2,1H3/t13-,16+,17+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 357.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 171159020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).