(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine

C6H13N5 — CID 104867727

IUPAC(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cn[nH]n1
InChIInChI=1S/C6H13N5/c1-5(2-7)8-3-6-4-9-11-10-6/h4-5,8H,2-3,7H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyJJRGUNXLKUQNPT-YFKPBYRVSA-N
MW155.20 g/mol
LogP-0.76
Rot. Bonds4

About (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine

(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine (PubChem CID 104867727) has the molecular formula C6H13N5 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine
PubChem CID104867727
Molecular FormulaC6H13N5
Molecular Weight155.20 g/mol
Exact Mass155.12
IUPAC Name(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cn[nH]n1
InChIInChI=1S/C6H13N5/c1-5(2-7)8-3-6-4-9-11-10-6/h4-5,8H,2-3,7H2,1H3,(H,9,10,11)/t5-/m0/s1
InChIKeyJJRGUNXLKUQNPT-YFKPBYRVSA-N
XLogP-0.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propane-1,2-diamine
CID 104867583
2-N-(pyrimidin-2-ylmethyl)propane-1,2-diamine
CID 114553095
2-methyl-N-(2H-triazol-4-ylmethyl)propan-2-amine
CID 61317527
2-N-(1,3-thiazol-5-ylmethyl)propane-1,2-diamine
CID 103391134
(2S)-2-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]propane-1,2-diamine
CID 104867760
(2S)-2-N-(pyridazin-4-ylmethyl)propane-1,2-diamine
CID 104867606
(2R)-2-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 104868129
(2R)-2-N-[(2,4,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 104868204
(2R)-2-N-[(3,5-dichlorophenyl)methyl]propane-1,2-diamine
CID 104868163
(2S)-2-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propane-1,2-diamine
CID 104867885
2-N-(1H-benzimidazol-2-ylmethyl)propane-1,2-diamine
CID 103389827
4-(3,3-difluoropropyl)-2H-triazole
CID 57145392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine?
The IUPAC name of (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine (CID 104867727) is (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine is C[C@@H](CN)NCc1cn[nH]n1.
What is the InChIKey of (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine?
The InChIKey is JJRGUNXLKUQNPT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13N5/c1-5(2-7)8-3-6-4-9-11-10-6/h4-5,8H,2-3,7H2,1H3,(H,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine?
(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine has a molecular weight of 155.20 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 104867727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).