N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide

C18H29N7O — CID 97284234

IUPACN-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide
SMILESCC(=O)N[C@H](c1nc(Cn2cncn2)nn1CC1CCCCC1)C(C)C
InChIInChI=1S/C18H29N7O/c1-13(2)17(21-14(3)26)18-22-16(10-24-12-19-11-20-24)23-25(18)9-15-7-5-4-6-8-15/h11-13,15,17H,4-10H2,1-3H3,(H,21,26)/t17-/m0/s1
InChIKeyHXRSIWLUDUYPBN-KRWDZBQOSA-N
MW359.48 g/mol
LogP2.33
Rot. Bonds7

About N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide

N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide (PubChem CID 97284234) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide
PubChem CID97284234
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC NameN-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide
SMILESCC(=O)N[C@H](c1nc(Cn2cncn2)nn1CC1CCCCC1)C(C)C
InChIInChI=1S/C18H29N7O/c1-13(2)17(21-14(3)26)18-22-16(10-24-12-19-11-20-24)23-25(18)9-15-7-5-4-6-8-15/h11-13,15,17H,4-10H2,1-3H3,(H,21,26)/t17-/m0/s1
InChIKeyHXRSIWLUDUYPBN-KRWDZBQOSA-N
XLogP2.33
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide?
The IUPAC name of N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide (CID 97284234) is N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide?
The canonical SMILES for N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide is CC(=O)N[C@H](c1nc(Cn2cncn2)nn1CC1CCCCC1)C(C)C.
What is the InChIKey of N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide?
The InChIKey is HXRSIWLUDUYPBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N7O/c1-13(2)17(21-14(3)26)18-22-16(10-24-12-19-11-20-24)23-25(18)9-15-7-5-4-6-8-15/h11-13,15,17H,4-10H2,1-3H3,(H,21,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide?
N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide has a molecular weight of 359.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl]acetamide is sourced from PubChem (CID 97284234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).