(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide

C15H18N8O — CID 97052009

IUPAC(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESCn1ncnc1CCNC(=O)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C15H18N8O/c1-22-14(17-10-19-22)7-8-16-15(24)13(23-11-18-20-21-23)9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,24)/t13-/m0/s1
InChIKeyWIUUODGBXJAKTR-ZDUSSCGKSA-N
MW326.36 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide

(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide (PubChem CID 97052009) has the molecular formula C15H18N8O and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
PubChem CID97052009
Molecular FormulaC15H18N8O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESCn1ncnc1CCNC(=O)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C15H18N8O/c1-22-14(17-10-19-22)7-8-16-15(24)13(23-11-18-20-21-23)9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,24)/t13-/m0/s1
InChIKeyWIUUODGBXJAKTR-ZDUSSCGKSA-N
XLogP-0.06
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide (CID 97052009) is (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide is Cn1ncnc1CCNC(=O)[C@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The InChIKey is WIUUODGBXJAKTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N8O/c1-22-14(17-10-19-22)7-8-16-15(24)13(23-11-18-20-21-23)9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
(2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide has a molecular weight of 326.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 97052009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).