2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide

C18H25N5O3 — CID 155498067

IUPAC2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(-n2nc(CC(N)=O)nc2[C@H]2CC[C@H](N)[C@@H](OC)C2)cc1
InChIInChI=1S/C18H25N5O3/c1-25-13-6-4-12(5-7-13)23-18(21-17(22-23)10-16(20)24)11-3-8-14(19)15(9-11)26-2/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H2,20,24)/t11-,14-,15-/m0/s1
InChIKeyXHATTXOGVFFCDB-CQDKDKBSSA-N
MW359.43 g/mol
LogP0.91
Rot. Bonds6

About 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide

2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 155498067) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID155498067
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(-n2nc(CC(N)=O)nc2[C@H]2CC[C@H](N)[C@@H](OC)C2)cc1
InChIInChI=1S/C18H25N5O3/c1-25-13-6-4-12(5-7-13)23-18(21-17(22-23)10-16(20)24)11-3-8-14(19)15(9-11)26-2/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H2,20,24)/t11-,14-,15-/m0/s1
InChIKeyXHATTXOGVFFCDB-CQDKDKBSSA-N
XLogP0.91
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide (CID 155498067) is 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide is COc1ccc(-n2nc(CC(N)=O)nc2[C@H]2CC[C@H](N)[C@@H](OC)C2)cc1.
What is the InChIKey of 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is XHATTXOGVFFCDB-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-25-13-6-4-12(5-7-13)23-18(21-17(22-23)10-16(20)24)11-3-8-14(19)15(9-11)26-2/h4-7,11,14-15H,3,8-10,19H2,1-2H3,(H2,20,24)/t11-,14-,15-/m0/s1.
What are the key properties of 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 155498067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).