N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide

C16H27N5O2 — CID 110127909

IUPACN-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C16H27N5O2/c22-15(7-4-10-21-12-17-11-18-21)19-13-5-3-6-14(16(13)23)20-8-1-2-9-20/h11-14,16,23H,1-10H2,(H,19,22)/t13-,14-,16-/m1/s1
InChIKeyBTNOMLPUTODKPC-IIAWOOMASA-N
MW321.43 g/mol
LogP0.55
Rot. Bonds6

About N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 110127909) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID110127909
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C16H27N5O2/c22-15(7-4-10-21-12-17-11-18-21)19-13-5-3-6-14(16(13)23)20-8-1-2-9-20/h11-14,16,23H,1-10H2,(H,19,22)/t13-,14-,16-/m1/s1
InChIKeyBTNOMLPUTODKPC-IIAWOOMASA-N
XLogP0.55
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 110128134
N-[(1S,2S)-2-hydroxycyclooctyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 154565061
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 100839204
N-(1-hydroxy-2-oxopiperidin-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 155937779
N-[(1R,2R)-2-tert-butylcyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95276466
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid
CID 154910337
N-(cyclooctylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042127
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 99981987
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-cyclooctyl-3-(1,2,4-triazol-1-yl)propanamide
CID 31336018
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131944538

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 110127909) is N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is BTNOMLPUTODKPC-IIAWOOMASA-N. The full InChI is InChI=1S/C16H27N5O2/c22-15(7-4-10-21-12-17-11-18-21)19-13-5-3-6-14(16(13)23)20-8-1-2-9-20/h11-14,16,23H,1-10H2,(H,19,22)/t13-,14-,16-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 321.43 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 110127909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).